Chemical Modelling

Volume 15
Erscheinungsjahr 2019
ISBN: 978-1-78801-369-7
Verlag: Royal Society of Chemistry

Buch, Englisch, 202 Seiten, Format (B × H): 163 mm x 236 mm, Gewicht: 468 g

Reihe: Specialist Periodical Reports

Chemical modelling covers a wide range of disciplines and this book is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. Containing both comprehensive and critical reviews, it is a convenient reference to the current literature. Coverage includes, but is not limited to, boron clusters, molecular modeling of inclusion complexes, modelling of circular dichroism for DNA and proteins, and the interface effect of nanocomposites as electrode materials for Li/Na ion batteries.

Autoren/Hrsg.

Springborg, Michael

Joswig, Jan-Ole

Fachgebiete

• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie

Inhaltsverzeichnis

Modeling Nanoparticle Aggregation;

Paths of Chemical Reactions and their Networks: From Geometry Optimization to Automated Search and Systematic Analysis;

Charge Transport through Nanocontacts;

Activation of Small Molecules by Transition-metal Complexes;

Modeling Electronic Excitations/Formation of Trap States in Semiconducting Nanocrystals